Topological Analysis of the Reaction of Uranium Ions (U+, U2+) with N2O in the Gas Phase

Density functional theory calculations were performed to study the ability of uranium cations, U(+) and U(2+), to activate the N-N and N-O bonds of N(2)O. A close description of the reaction pathways leading to different reaction products is presented. The obtained results are compared with previous experimental works. The nature of the bonding of all the involved species and the bonding evolution along the reaction pathways was studied by means of the topological analysis of the ELF function.